\chapter{Atomic onsite constants}
\label{app:onsiteconst}

These are suggested values for some atomic on-site correction constants
as given in reference~\cite{garcia14Thesis}, see p.~\pref{sec:dftbp.Onsites}.

\begin{center}
  \begin{small}
\begin{tabular}{|cc|ccc|} \hline
\multicolumn{2}{|c|}{W}
   & \multicolumn{3}{c|}{PBE}       \\ \cline{3-5}
   &     &    $s$ & $p$    & $d$    \\ \hline
H$_{\uparrow\uparrow}$
   & $s$ &  0.000 &&\\\cline{3-5}
H$_{\uparrow\downarrow}$
   & $s$ &  0.000 &&\\\hline
C$_{\uparrow\uparrow}$
   & $s$ &  0.00000&  0.04973&\\
   & $p$ &  0.04973& -0.01203&\\\cline{3-5}
C$_{\uparrow\downarrow}$
   & $s$ &  0.00000&  0.10512&\\
   & $p$ &  0.10512&  0.02643&\\\hline
N$_{\uparrow\uparrow}$
   & $s$ &  0.00000&  0.06816&\\
   & $p$ &  0.06816& -0.00879&\\\cline{3-5}
N$_{\uparrow\downarrow}$
   & $s$ &  0.00000&  0.12770&\\
   & $p$ &  0.12770&  0.03246&\\\hline
O$_{\uparrow\uparrow}$
&$s$ &0.00000&  0.08672 &\\
&$p$ &0.08672& -0.00523 &\\\cline{3-5}
O$_{\uparrow\downarrow}$
&$s$ &0.00000&  0.14969 &\\
&$p$ &0.14969&  0.03834 &\\\hline
S$_{\uparrow\uparrow}$
&$s$ &0.00000 &0.07501& 0.00398\\
&$p$ &0.07501 &0.00310& 0.01100\\
&$d$ &0.00398 &0.01100&-0.01792\\\cline{3-5}
S$_{\uparrow\downarrow}$
&$s$ &0.00000 &0.11653& 0.03915\\
&$p$ &0.11653 &0.03058& 0.04979\\
&$d$ &0.03915 &0.04979& 0.01582\\\hline
Ti$_{\uparrow\uparrow}$
&$s$ & 0.00000& 0.02659&-0.00587\\
&$p$ & 0.02659&-0.01297&-0.00523\\
&$d$ &-0.00587&-0.00523&-0.00750\\\cline{3-5}
Ti$_{\uparrow\downarrow}$
&$s$ &0.00000& 0.06881& 0.01239\\
&$p$ &0.06881& 0.01640& 0.01144\\
&$d$ &0.01239& 0.01144& 0.02604\\\hline
Au$_{\uparrow\uparrow}$
&$s$ &0.00000& 0.03752& 0.00073\\
&$p$ &0.03752&-0.00505&-0.00002\\
&$d$ &0.00073&-0.00002& 0.00531\\\cline{3-5}
Au$_{\uparrow\downarrow}$
&$s$ &0.00000& 0.06928& 0.01339\\
&$p$ &0.06928& 0.01677& 0.01228\\
&$d$ &0.01339& 0.01228& 0.02519\\\hline
\end{tabular}
\end{small}
\end{center}
